CID 16750134

Til

Structural Information

Molecular Formula
C16H17NO4
SMILES
C1=CC=C(C(=C1)CNC2=C(C=C(C=C2)CCC(=O)O)O)O
InChI
InChI=1S/C16H17NO4/c18-14-4-2-1-3-12(14)10-17-13-7-5-11(9-15(13)19)6-8-16(20)21/h1-5,7,9,17-19H,6,8,10H2,(H,20,21)
InChIKey
SGINYMULYQJGDS-UHFFFAOYSA-N
Compound name
3-[3-hydroxy-4-[(2-hydroxyphenyl)methylamino]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.11575 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.12303 165.0
[M+Na]+ 310.10497 170.9
[M-H]- 286.10847 167.9
[M+NH4]+ 305.14957 178.1
[M+K]+ 326.07891 166.4
[M+H-H2O]+ 270.11301 157.5
[M+HCOO]- 332.11395 185.1
[M+CH3COO]- 346.12960 197.8
[M+Na-2H]- 308.09042 167.7
[M]+ 287.11520 164.1
[M]- 287.11630 164.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.